Mrv0541 05061305072D          

 30 32  0  0  0  0            999 V2000
    1.9908    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    5.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    5.5257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7053    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    4.7720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4348    4.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6144    4.1908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2788    4.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2388    5.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    4.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    5.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    6.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    4.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    5.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  1  0  0  0
 17  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  2  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 21 24  1  1  0  0  0
 25 12  1  0  0  0  0
 26 17  2  0  0  0  0
 18 27  1  6  0  0  0
 19 28  1  1  0  0  0
 20 29  1  6  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024298

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CCC1=CN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
CSFQQZOIHVWGMN-BBAXEOEJSA-N

> <FORMULA>
C21H27N3O6

> <MOLECULAR_WEIGHT>
417.4556

> <EXACT_MASS>
417.189985611

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36754711451863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-methyl-3-phenyl-N-(2-{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-imidazol-4-yl}ethyl)prop-2-enamide

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.4893025849999997

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.273105037468248

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.359740418955429

> <JCHEM_PKA_STRONGEST_BASIC>
6.11044366558204

> <JCHEM_POLAR_SURFACE_AREA>
128.28

> <JCHEM_REFRACTIVITY>
108.97889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
casimiroedine

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E)-Casimiroedine

> <CAS>
5853-02-1

$$$$